MMsINC Database Search


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MMsINC code: MMs00629999

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C18H18O4/c1-3-13-7-9-14(10-8-13)16(19)11-22-18(21)15-6-4-5-12(2)17(15)20/h4-10,20H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7132 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.65352	SlogP: 3.30269	Reactive groups: 0

Topological Properties
Globularity: 0.0128186	Sterimol/B1: 2.07316	Sterimol/B2: 3.24594	Sterimol/B3: 3.57287
Sterimol/B4: 5.15509	Sterimol/L: 19.3264

Surface and Volume Properties
Accessible surface: 568.322	Positive charged surface: 342.159	Negative charged surface: 226.163	Volume: 293
Hydrophobic surface: 441.06	Hydrophilic surface: 127.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.